3-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]benzonitrile

• ChemBase ID: 86707
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: n1(c(=O)oc2ccccc12)Cc1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H10N2O2/c16-9-11-4-3-5-12(8-11)10-17-13-6-1-2-7-14(13)19-15(17)18/h1-8H,10H2
• InChIKey: GZGXPVQBWUZVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
• Synonyms: 3-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]benzonitrile

Database IDs

• CAS Number: 175277-77-7
• MDL Number: MFCD00204240
• PubChem SID: 162073823
• PubChem CID: 2746495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.776262
• LogD (pH = 7.4): 2.776262
• Log P: 2.776262
• Molar Refractivity: 69.7143 cm^3
• Polarizability: 26.566038 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%